Tunable piezoelectric and ferroelectric responses of Al1− x Sc x N: The role of atomic arrangement

doi:10.1007/s11433-023-2102-8

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	Tunable piezoelectric and ferroelectric responses of Al1− x Sc x N: The role of atomic arrangement
	H. Zang, Z. M. Shi, M. R. Liu, Y. P. Jia, K. Jiang, J. W. Ben, Y. Chen, S. P. Lv, X. J. Sun and D. B. Li
	2023
发表期刊	Science China-Physics Mechanics & Astronomy
ISSN	1674-7348
卷号	66 期号:7 页码:7
摘要	In this study, we present first-principles investigations of the atomic structure of Al1-xScxN and its influence on its piezoelectric and ferroelectric properties. The unbiased structure searching revealed that Al1-xScxN with phase separation feature, where AlN and ScN form a layered structure with different symmetries, is more stable than the corresponding wurtzite structure. The piezoelectric response of Al1-xScxN is strongly dependent on the atomic arrangements; in particular, Al0.5Sc0.5N with a wurtzite structure exhibits a large positive e(33) of 4.79 C/m(2), whereas Al0.5Sc0.5N with a phase separation structure exhibits a negative e(33) of -0.67 C/m(2). Moreover, the ferroelectric switching of Al1-xScxN demonstrated two distinct pathways for the wurtzite and phase separation structures, and the spontaneous polarization thus calculated exhibits entirely different values. Accordingly, we demonstrated that Al0.25Sc0.75N with a phase separation structure exhibits a low polarization switching barrier of 0.15 eV/f.u. and a large spontaneous polarization of -0.77 C/m(2); thus, it can serve as a novel Al1-xScxN-based ferroelectric material. As the dipoles in Al1-xScxN with a phase separation structure are localized in the AlN region, they are individually switchable at no domain wall energy cost and are stable against extrinsic effects.
DOI	10.1007/s11433-023-2102-8
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收录类别	sci
语种	英语
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文献类型	期刊论文
条目标识符	http://ir.ciomp.ac.cn/handle/181722/68140
专题	中国科学院长春光学精密机械与物理研究所
推荐引用方式 GB/T 7714	H. Zang, Z. M. Shi, M. R. Liu, Y. P. Jia, K. Jiang, J. W. Ben, Y. Chen, S. P. Lv, X. J. Sun and D. B. Li. Tunable piezoelectric and ferroelectric responses of Al1− x Sc x N: The role of atomic arrangement[J]. Science China-Physics Mechanics & Astronomy,2023,66(7):7.
APA	H. Zang, Z. M. Shi, M. R. Liu, Y. P. Jia, K. Jiang, J. W. Ben, Y. Chen, S. P. Lv, X. J. Sun and D. B. Li.(2023).Tunable piezoelectric and ferroelectric responses of Al1− x Sc x N: The role of atomic arrangement.Science China-Physics Mechanics & Astronomy,66(7),7.
MLA	H. Zang, Z. M. Shi, M. R. Liu, Y. P. Jia, K. Jiang, J. W. Ben, Y. Chen, S. P. Lv, X. J. Sun and D. B. Li."Tunable piezoelectric and ferroelectric responses of Al1− x Sc x N: The role of atomic arrangement".Science China-Physics Mechanics & Astronomy 66.7(2023):7.

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